smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCS(=O)(=O)OCC1(CN1)C#N | CCCS(=O)(=O)OCC1(C#N)CN1 | false | CCCC(C)(C)CCC1(CC)CC1 | C1CN1 | 204.251 | 46.3765 | -0.39162 | 5 | 1 | 25 | 89.1 |
CNC1CC2C(CNS1(=O)=O)N2C | CNC1CC2C(CNS1(=O)=O)N2C | true | CCC1CC2C(C)C2CCC1(C)C | O=S1(=O)CCC2NC2CN1 | 205.283 | 49.7262 | -1.4624 | 4 | 2 | 28 | 61.21 |
C=CC#CC1=CS(=O)(=O)CS1(=O)=O | C=CC#CC1=CS(=O)(=O)CS1(=O)=O | true | CCCCC1CC(C)(C)CC1(C)C | O=S1(=O)C=CS(=O)(=O)C1 | 218.255 | 48.7626 | -0.1821 | 4 | 0 | 19 | 68.28 |
CC1(CCN1)C(C#C)C1=CC=CS1 | C#CC(c1cccs1)C1(C)CCN1 | false | CCC(C1CCCC1)C1(C)CCC1 | c1csc(CC2CCN2)c1 | 191.299 | 56.9177 | 2.2169 | 2 | 1 | 26 | 12.03 |
CC1=CSC=C1N1CC(C1)NN=C | C=NNC1CN(c2cscc2C)C1 | false | CCCC1CC(C2CCCC2C)C1 | c1cc(N2CCC2)cs1 | 195.291 | 57.7417 | 1.45032 | 4 | 1 | 26 | 27.63 |
CC1CN(CC(=N)NO)CS1(=O)=O | CC1CN(CC(=N)NO)CS1(=O)=O | true | CCC(C)CC1CC(C)C(C)(C)C1 | O=S1(=O)CCNC1 | 207.255 | 47.4707 | -0.98113 | 5 | 3 | 26 | 93.49 |
CN1CCC(N)C=CCS(=O)(=O)N1 | CN1CCC(N)C=CCS(=O)(=O)N1 | true | CC1CCCC(C)(C)CC(C)CC1 | O=S1(=O)CC=CCCCNN1 | 205.283 | 51.2849 | -0.9602 | 4 | 2 | 28 | 75.43 |
CCOC1CNS(=O)(=O)C11CCC1 | CCOC1CNS(=O)(=O)C12CCC2 | false | CCCC1CCC(C)(C)C12CCC2 | O=S1(=O)NCCC12CCC2 | 205.279 | 48.9185 | 0.2472 | 3 | 1 | 28 | 55.4 |
OCC1C(NC2=C1SC=C2)C(O)=O | O=C(O)C1Nc2ccsc2C1CO | false | CCC1C(C(C)C)CC2CCCC21 | c1cc2c(s1)CCN2 | 199.231 | 49.1923 | 0.7027 | 4 | 3 | 22 | 69.56 |
ON=CN1CCS(=O)(=O)C(=C)C1=N | C=C1C(=N)N(C=NO)CCS1(=O)=O | false | CCCC1CCC(C)(C)C(C)C1C | C=C1C(=N)NCCS1(=O)=O | 203.223 | 47.638 | -0.37473 | 5 | 2 | 22 | 93.82 |
S=C1NNCC2=CC3C(NN1)C3O2 | S=C1NNCC2=CC3C(NN1)C3O2 | true | CC1CCCC2CC3C(CC1)C3C2 | S=C1NNCC2=CC3C(NN1)C3O2 | 198.251 | 50.2418 | -1.2456 | 4 | 4 | 23 | 57.35 |
CNCCNC(=N)C1=C(Cl)C=CS1 | CNCCNC(=N)c1sccc1Cl | false | CCCCCC(C)C1CCCC1C | c1ccsc1 | 217.725 | 58.0871 | 1.53587 | 3 | 3 | 25 | 47.91 |
CCON1C2=COCC2=CNC1=S | CCON1C(=S)NC=C2COC=C21 | false | CCCC1C(C)CCC2CCCC21 | S=C1NC=C2COC=C2N1 | 198.247 | 51.3167 | 0.8835 | 3 | 1 | 23 | 33.73 |
ClC1=C(NC2=C1CON=CC2)C#N | N#Cc1[nH]c2c(c1Cl)CON=CC2 | false | CCC1CC2CCCCCC2C1C | C1=NOCc2cc[nH]c2C1 | 195.609 | 47.5027 | 1.59828 | 3 | 1 | 19 | 61.17 |
CCC(O)C(C)(CNC(N)=S)C=O | CCC(O)C(C)(C=O)CNC(N)=S | false | CCC(C)C(C)(CC)CCC(C)C | 204.295 | 55.2569 | -0.2043 | 3 | 3 | 29 | 75.35 | |
OC1C(=C)CC(=N)NC(=O)S1(=O)=O | C=C1CC(=N)NC(=O)S(=O)(=O)C1O | false | CC1CC(C)C(C)C(C)(C)C(C)C1 | C=C1CC(=N)NC(=O)S(=O)(=O)C1 | 204.207 | 44.942 | -0.63363 | 5 | 3 | 21 | 107.32 |
NC1=NC(N)=C(OC(CO)C=C)S1 | C=CC(CO)Oc1sc(N)nc1N | false | CCC(CC)CC1CC(C)CC1C | c1cscn1 | 201.251 | 52.6376 | 0.2332 | 6 | 3 | 24 | 94.39 |
CC(C)CN1C(C)(CO)CS1(=O)=O | CC(C)CN1C(C)(CO)CS1(=O)=O | true | CCC1(C)CC(C)(C)C1CC(C)C | O=S1(=O)CCN1 | 207.295 | 50.8216 | 0.0388 | 3 | 1 | 30 | 57.61 |
OC(C1(O)CCC2CC12)S(O)(=O)=O | O=S(=O)(O)C(O)C1(O)CCC2CC21 | false | CC(C(C)(C)C)C1(C)CCC2CC21 | C1CC2CC2C1 | 208.235 | 43.3362 | -0.6464 | 4 | 3 | 25 | 94.83 |
NC1C(CC2=C1SN=C2)=CNC=O | NC1C(=CNC=O)Cc2cnsc21 | false | CCCCC1CC2CCCC2C1C | C=C1Cc2cnsc2C1 | 195.247 | 50.0291 | 0.3289 | 4 | 2 | 22 | 68.01 |
CN=C1SC2=C(C3CCC2C3)N1C | CN=c1sc2c(n1C)C1CCC2C1 | false | CCC1CC2C3CCC(C3)C2C1C | N=c1[nH]c2c(s1)C1CCC2C1 | 194.303 | 54.11 | 1.9818 | 3 | 0 | 27 | 17.29 |
CC=COC1CS(=O)(=O)C2C1N2C | CC=COC1CS(=O)(=O)C2C1N2C | true | CCCCC1CC(C)(C)C2C(C)C12 | O=S1(=O)CCC2NC21 | 203.263 | 48.8128 | -0.0263 | 4 | 0 | 26 | 46.38 |
NC=C(C1=CON=C1)S(=O)(=O)NO | NC=C(c1cnoc1)S(=O)(=O)NO | false | CCC(C1CCCC1)C(C)(C)CC | c1cnoc1 | 205.195 | 42.5094 | -0.7597 | 6 | 3 | 20 | 118.45 |
CN1SC(C#N)=C2C1=NCCC2=O | CN1SC(C#N)=C2C(=O)CCN=C21 | false | CCC1CC(C)C2CCCC(C)C12 | O=C1CCN=C2NSC=C12 | 193.231 | 49.919 | 0.72898 | 5 | 0 | 20 | 56.46 |
CC1CCN(C2=CN=CS2)C(=N)C1 | CC1CCN(c2cncs2)C(=N)C1 | false | CC1CCC(C2CCCC2)C(C)C1 | N=C1CCCCN1c1cncs1 | 195.291 | 55.5847 | 2.35667 | 3 | 1 | 26 | 39.98 |
NC1=NCC2(O)CC1(C#N)S2(=O)=O | N#CC12CC(O)(CN=C1N)S2(=O)=O | false | CCC12CC(C)(CCC1C)C2(C)C | O=S1(=O)C2C=NCC1C2 | 201.207 | 43.32 | -1.87332 | 6 | 2 | 20 | 116.54 |
CC1OC1C1CC=NNCS1(=O)=O | CC1OC1C1CC=NNCS1(=O)=O | true | CC1CC1C1CCCCCC1(C)C | O=S1(=O)CNN=CCC1C1CO1 | 204.251 | 48.1545 | -0.5063 | 5 | 1 | 25 | 71.06 |
CC1CC2=CCOC2C2=C1N=NS2 | CC1CC2=CCOC2c2snnc21 | false | CC1CC2CCCC2C2CCCC12 | C1=C2CCc3nnsc3C2OC1 | 194.259 | 49.717 | 2.043 | 4 | 0 | 23 | 35.01 |
O=S1(=O)CCCON=CNCCO1 | O=S1(=O)CCCON=CNCCO1 | true | CC1(C)CCCCCCCCCC1 | O=S1(=O)CCCON=CNCCO1 | 208.239 | 46.8025 | -0.714 | 6 | 1 | 25 | 76.99 |
CN1C=CC(N(N)C=N)=C(Cl)C1=O | Cn1ccc(N(N)C=N)c(Cl)c1=O | false | CCC(C)C1CCC(C)C(C)C1C | O=c1cccc[nH]1 | 200.629 | 52.1431 | 0.32587 | 4 | 2 | 22 | 75.11 |
CCC(C)C(=N)N(C)N(C)C(N)=S | CCC(C)C(=N)N(C)N(C)C(N)=S | true | CCC(C)C(C)C(C)C(C)C(C)C | 202.327 | 59.4931 | 1.03197 | 2 | 2 | 31 | 56.35 | |
CCCCCCOC1=CNSC1=N | CCCCCCOc1c[nH]sc1=N | false | CCCCCCCC1CCCC1C | N=c1cc[nH]s1 | 200.307 | 54.1614 | 2.51477 | 3 | 2 | 29 | 48.87 |
CC(=O)C1=C(NC(=O)C=C)SC=N1 | C=CC(=O)Nc1scnc1C(C)=O | false | CCC(C)CC1CCCC1C(C)C | c1cscn1 | 196.231 | 50.9452 | 1.4702 | 4 | 1 | 21 | 59.06 |
COC(C#N)C(C#C)C1=CN=CS1 | C#CC(c1cncs1)C(C#N)OC | false | CCC(CC)C(CC)C1CCCC1 | c1cscn1 | 192.243 | 50.098 | 1.39848 | 4 | 0 | 21 | 45.91 |
CC(CC(C)=CC#N)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)CC(C)=CC#N | false | CCCC(C)CC(C)C(C)(C)CC | 197.259 | 51.2018 | 1.24038 | 3 | 0 | 24 | 57.93 | |
NC(=O)C1NC2=C(N)SC=C2C1O | NC(=O)C1Nc2c(csc2N)C1O | false | CC(C)C1CC2C(C)CCC2C1C | c1scc2c1CCN2 | 199.235 | 50.2963 | -0.3569 | 5 | 4 | 22 | 101.37 |
CC12CN(CS1(=O)=O)C21CNN=C1 | CC12CN(CS1(=O)=O)C21C=NNC1 | false | CC1(C)CC2CC1(C)C21CCCC1 | O=S1(=O)CN2CC1C21C=NNC1 | 201.251 | 48.1235 | -1.2256 | 5 | 1 | 24 | 61.77 |
NC1CNC11CNCC2=C1C=NS2 | NC1CNC12CNCc1sncc12 | false | CC1CCC12CCCC1CCCC12 | c1nsc2c1C1(CCN1)CNC2 | 196.279 | 51.4768 | -0.6279 | 5 | 3 | 25 | 62.97 |
CC1=CC(C#C)=C(S1)C1CC=CO1 | C#Cc1cc(C)sc1C1CC=CO1 | false | CCC1CC(C)CC1C1CCCC1 | C1=COC(c2cccs2)C1 | 190.267 | 54.574 | 3.01292 | 2 | 0 | 23 | 9.23 |
ON=C1NC2=C(S1)C=C(CC#C)C2 | C#CCC1=Cc2sc(=NO)[nH]c2C1 | false | CCCC1CC2CC(CC)CC2C1 | N=c1[nH]c2c(s1)C=CC2 | 192.243 | 51.1502 | 1.3289 | 3 | 2 | 21 | 48.38 |
C1OC1C#CC1=C(N=NS1)C1CO1 | C(#CC1CO1)c1snnc1C1CO1 | false | C1CC(CCC2CC2)C(C2CC2)C1 | C(#CC1CO1)c1snnc1C1CO1 | 194.215 | 45.22 | 0.3597 | 5 | 0 | 19 | 50.84 |
COC(C)C1=NSN=C1C(C)=NN | COC(C)c1nsnc1C(C)=NN | false | CCC(C)C1CCCC1C(C)CC | c1cnsn1 | 200.267 | 51.7314 | 0.9282 | 6 | 1 | 25 | 73.39 |
CC(=O)C1N2C1(C)C(=O)NS2(=O)=O | CC(=O)C1N2C1(C)C(=O)NS2(=O)=O | true | CC(C)C1C2C(C)(C)CC(C)C12C | O=C1NS(=O)(=O)N2CC12 | 204.207 | 41.7755 | -1.6071 | 4 | 1 | 21 | 83.32 |
CC1=C2CONC(=S)NCC(S1)=C2 | Cc1sc2cc1CONC(=S)NC2 | false | CC1CCCC2CC(CC1)CC2C | S=C1NCc2cc(cs2)CON1 | 214.315 | 56.4184 | 1.46582 | 3 | 2 | 23 | 33.29 |
C1OCC(C=CC2=NN=CS2)=CO1 | C(=Cc1nncs1)C1=COCOC1 | false | C1CCC(CCC2CCCC2)CC1 | C(=Cc1nncs1)C1=COCOC1 | 196.231 | 48.93 | 1.4395 | 5 | 0 | 21 | 44.24 |
CCC1CN=C2N1SC(CO)=C2O | CCC1CN=C2C(O)=C(CO)SN21 | false | CCC1CC2C(CC)CCC2C1C | C1=CC2=NCCN2S1 | 200.263 | 52.5516 | 0.9028 | 5 | 2 | 25 | 56.06 |
CC1(O)CN(C(=S)NN=C)C1(C)C | C=NNC(=S)N1CC(C)(O)C1(C)C | false | CCCC(C)C1CC(C)(C)C1(C)C | C1CNC1 | 201.295 | 56.6915 | 0.3217 | 3 | 2 | 28 | 47.86 |
NC1=C(CN2CC2)C(C=NO)=CS1 | Nc1scc(C=NO)c1CN1CC1 | false | CCCC1CCC(C)C1CC1CC1 | c1cc(CN2CC2)cs1 | 197.263 | 53.3889 | 0.954 | 5 | 2 | 24 | 61.62 |
CNNC(=S)NCC(C=C)=CC#C | C#CC=C(C=C)CNC(=S)NNC | false | CCCC(C)CCC(CC)CCC | 195.291 | 59.9091 | 0.3305 | 2 | 3 | 26 | 36.09 | |
CC(C1=NNCC1)C1=NC=C(N)S1 | CC(C1=NNCC1)c1ncc(N)s1 | false | CC1CCC(C(C)C2CCCC2)C1 | c1csc(CC2=NNCC2)n1 | 196.279 | 54.9961 | 1.1781 | 5 | 2 | 25 | 63.3 |
NC1=C(N=NS1)C#CCC#CCO | Nc1snnc1C#CCC#CCO | false | CCCCCCCC1CCCC1C | c1csnn1 | 193.231 | 50.6782 | -0.1424 | 5 | 2 | 20 | 72.03 |
CNS(=O)(=O)C#CC1C=COC1=C | C=C1OC=CC1C#CS(=O)(=O)NC | false | CCC(C)(C)CCC1CCCC1C | C=C1CC=CO1 | 199.231 | 48.6105 | 0.1703 | 3 | 1 | 22 | 55.4 |
CN(OCC#CS(C)(=O)=O)C(C)=N | CC(=N)N(C)OCC#CS(C)(=O)=O | false | CC(C)C(C)CCCCC(C)(C)C | 204.251 | 49.7355 | -0.14753 | 4 | 1 | 25 | 70.46 | |
NS(=O)(=O)C1CN(C2CC2)C(=O)O1 | NS(=O)(=O)C1CN(C2CC2)C(=O)O1 | true | CC1CC(C(C)(C)C)CC1C1CC1 | O=C1OCCN1C1CC1 | 206.223 | 43.1042 | -0.7844 | 4 | 1 | 23 | 89.7 |
CC=CN1OS(=O)(=O)CC(C)C1=N | CC=CN1OS(=O)(=O)CC(C)C1=N | true | CCCC1CC(C)(C)CC(C)C1C | N=C1CCS(=O)(=O)ON1 | 204.251 | 48.4155 | 0.71037 | 4 | 1 | 25 | 70.46 |
CC(N)C1NC(CN)CNS1(=O)=O | CC(N)C1NC(CN)CNS1(=O)=O | true | CCC1CCC(C)(C)C(C(C)C)C1 | O=S1(=O)CNCCN1 | 208.287 | 50.338 | -2.4904 | 5 | 4 | 29 | 110.24 |
CCN1C(C)C2=C(CC1=N)C=CS2 | CCN1C(=N)Cc2ccsc2C1C | false | CCC1C(C)CC2CCCC2C1C | N=C1Cc2ccsc2CN1 | 194.303 | 56.5447 | 2.66437 | 2 | 1 | 27 | 27.09 |
CNCC(O)C(C)COS(N)(=O)=O | CNCC(O)C(C)COS(N)(=O)=O | true | CCCC(C)C(C)CCC(C)(C)C | 212.271 | 48.1567 | -1.5771 | 5 | 3 | 29 | 101.65 | |
CC1OC(CNC(N)=S)=CC2NC12 | CC1OC(CNC(N)=S)=CC2NC21 | false | CC(C)CCC1CC(C)C2CC2C1 | C1=CC2NC2CO1 | 199.279 | 54.1298 | -0.5374 | 3 | 3 | 26 | 69.22 |
CCC1(C)CN2C(C)C2CS1(=O)=O | CCC1(C)CN2C(C)C2CS1(=O)=O | true | CCC1(C)CC2C(C)C2CC1(C)C | O=S1(=O)CCN2CC2C1 | 203.307 | 52.4388 | 0.6562 | 3 | 0 | 30 | 37.15 |
CC1(CO)C=NOC1C1=CN=CS1 | CC1(CO)C=NOC1c1cncs1 | false | CCC1(C)CCCC1C1CCCC1 | C1=NOC(c2cncs2)C1 | 198.247 | 49.6248 | 1.1988 | 5 | 1 | 23 | 54.71 |
CC(=CC1(CO)CN1)C1=NC=CS1 | CC(=CC1(CO)CN1)c1nccs1 | false | CCC1(CC(C)C2CCCC2)CC1 | C(=CC1CN1)c1nccs1 | 196.275 | 53.5845 | 0.8807 | 4 | 2 | 25 | 55.06 |
CC1(CC1CC=C)N=C1NC=CS1 | C=CCC1CC1(C)N=c1[nH]ccs1 | false | CCCC1CC1(C)CC1CCCC1 | c1csc(=NC2CC2)[nH]1 | 194.303 | 55.5587 | 2.3316 | 2 | 1 | 27 | 28.15 |
C1CC2(C1)OCC=CC1=CSN=C21 | C1=Cc2csnc2C2(CCC2)OC1 | false | C1CCC2(CCC2)C2CCCC2C1 | C1=Cc2csnc2C2(CCC2)OC1 | 193.271 | 52.629 | 2.5657 | 3 | 0 | 24 | 22.12 |
NCC1=C2NC(=S)N3CC3C2=CN1 | NCc1[nH]cc2c1NC(=S)N1CC21 | false | CCC1CCC2C1CC(C)C1CC12 | S=C1Nc2c[nH]cc2C2CN12 | 194.263 | 54.3518 | 0.5405 | 2 | 3 | 23 | 56.85 |
CC(C=O)S(=O)(=O)C(C)C#CCO | CC(C#CCO)S(=O)(=O)C(C)C=O | false | CCCCC(C)C(C)(C)C(C)CC | 204.247 | 48.7696 | -0.6272 | 4 | 1 | 25 | 71.44 | |
CC(CN(C)CC#N)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)CN(C)CC#N | false | CCCC(C)CC(C)C(C)(C)CC | 200.263 | 50.3248 | -0.16422 | 4 | 0 | 25 | 61.17 | |
NC1CN2CC3=CC=C(Cl)C=C3C12 | NC1CN2Cc3ccc(Cl)cc3C12 | false | CC1CCC2CC3CC(C)C3C2C1 | c1ccc2c(c1)CN1CCC21 | 194.665 | 52.5784 | 1.5376 | 2 | 1 | 24 | 29.26 |
CC=C1COCCC2=NSC=C2C1 | CC=C1COCCc2nscc2C1 | false | CCC1CCCCC2CCCC2C1 | C=C1COCCc2nscc2C1 | 195.287 | 54.098 | 2.2046 | 3 | 0 | 26 | 22.12 |
CC1C23CC(C(O2)OC=C3)S1(=O)=O | CC1C23C=COC(O2)C(C3)S1(=O)=O | false | CC1C23CCCC(C2)C(C3)C1(C)C | O=S1(=O)CC23C=COC(O2)C1C3 | 202.231 | 44.6158 | 0.201 | 4 | 0 | 23 | 52.6 |
CC(C)(CO)C(N)CNC(=S)NO | CC(C)(CO)C(N)CNC(=S)NO | true | CCC(C)CCC(C)C(C)(C)CC | 207.299 | 54.3651 | -0.8145 | 4 | 5 | 30 | 90.54 | |
CC(CC=NN)ON=C1OC=CS1 | CC(CC=NN)ON=c1occs1 | false | CCCCC(C)CCC1CCCC1 | N=c1occs1 | 201.251 | 49.9914 | 0.8965 | 6 | 1 | 24 | 73.11 |
NCC1=NC(NO)=C(C=C)C=C1Cl | C=Cc1cc(Cl)c(CN)nc1NO | false | CCC1CC(CC)C(CC)CC1C | c1ccncc1 | 199.641 | 52.6386 | 1.6378 | 4 | 3 | 23 | 71.17 |
CC=CC1CS(=O)(=O)C2CC1(C)C2 | CC=CC1CS(=O)(=O)C2CC1(C)C2 | true | CCCC1CC(C)(C)C2CC1(C)C2 | O=S1(=O)CCC2CC1C2 | 200.303 | 53.2198 | 1.7758 | 2 | 0 | 29 | 34.14 |
CC(=O)C(C)=C1OCOCS1(=O)=O | CC(=O)C(C)=C1OCOCS1(=O)=O | true | CC(C)C(C)C1CCCCC1(C)C | C=C1OCOCS1(=O)=O | 206.219 | 44.2048 | 0.1835 | 5 | 0 | 23 | 69.67 |
COCCCN1CC(NC1=S)C#N | COCCCN1CC(C#N)NC1=S | false | CCCCCC1CC(CC)CC1C | S=C1NCCN1 | 199.279 | 53.2007 | 0.10518 | 3 | 1 | 26 | 48.29 |
OC1=COC2=C1C1=C(S2)C(=N)NC1 | N=C1NCc2c1sc1occ(O)c21 | false | CC1CCC2C1CC1CCC(C)C12 | N=C1NCc2c1sc1occc21 | 194.215 | 49.4242 | 1.62847 | 4 | 3 | 19 | 69.25 |
S=C1NCC2(C3CO3)C(CN12)C#N | N#CC1CN2C(=S)NCC12C1CO1 | false | CCC1CC2C(C)CCC12C1CC1 | S=C1NCC2(C3CO3)CCN12 | 195.247 | 48.8807 | -0.53252 | 3 | 1 | 22 | 51.59 |
CCC1NC(CN(C)C(N)=S)C1=O | CCC1NC(CN(C)C(N)=S)C1=O | true | CCC1CC(CC(C)C(C)C)C1C | O=C1CNC1 | 201.295 | 55.4251 | -0.5187 | 3 | 2 | 28 | 58.36 |
CC1=NC=C(Cl)C2=C1N(CC2)C=N | Cc1ncc(Cl)c2c1N(C=N)CC2 | false | CCC1CCC2C(C)CCC(C)C12 | c1cc2c(cn1)NCC2 | 195.653 | 53.8177 | 2.01299 | 2 | 1 | 23 | 39.98 |
C#CC1C2N=C3SN=CN3C12C#C | C#CC1C2N=C3SN=CN3C12C#C | true | CCC1C2CC3CCCC3C12CC | C1=NSC2=NC3CC3N12 | 187.227 | 53.032 | 0.3517 | 4 | 0 | 18 | 27.96 |
O=C1CC=C2CNC(=S)N2C=NC1 | O=C1CC=C2CNC(=S)N2C=NC1 | true | CC1CCCC2C(C)CCC2CC1 | O=C1CC=C2CNC(=S)N2C=NC1 | 195.247 | 53.5057 | 0.0615 | 3 | 1 | 22 | 44.7 |
NC1CON(C(=C)C=NO)S1(=O)=O | C=C(C=NO)N1OCC(N)S1(=O)=O | false | CCCC(C)C1CCC(C)C1(C)C | O=S1(=O)CCON1 | 207.211 | 44.1047 | -1.1781 | 6 | 2 | 22 | 105.22 |
NC(CO)(CC1CN1)C1=NN=CS1 | NC(CO)(CC1CN1)c1nncs1 | false | CCC(C)(CC1CC1)C1CCCC1 | c1nnc(CCC2CN2)s1 | 200.267 | 49.2679 | -0.9537 | 6 | 3 | 25 | 93.97 |
COCC#CCN1SC(=NO)N=C1 | COCC#CCn1cnc(=NO)s1 | false | CCCCCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 199.235 | 47.1055 | -0.1157 | 6 | 1 | 22 | 59.64 |
CC1=C(C(=CS1)C(=C)C=N)[N+]([O-])=O | C=C(C=N)c1csc(C)c1[N+](=O)[O-] | false | CCC(C)C1CCC(C)C1C(C)C | c1ccsc1 | 196.231 | 53.5281 | 2.62749 | 4 | 1 | 21 | 66.99 |
CNC(=N)C1(C)CN1C(=S)N1CC1 | CNC(=N)C1(C)CN1C(=S)N1CC1 | true | CCC(C)C1(C)CC1C(C)C1CC1 | S=C(N1CC1)N1CC1 | 198.295 | 56.0684 | -0.14213 | 2 | 2 | 27 | 41.9 |
CC(CC1NC1C#N)N(C)C(N)=S | CC(CC1NC1C#N)N(C)C(N)=S | true | CCC1CC1CC(C)C(C)C(C)C | C1CN1 | 198.295 | 54.9521 | -0.19562 | 3 | 2 | 27 | 74.99 |
CNC1CC1C1=CSC(OC)=C1O | CNC1CC1c1csc(OC)c1O | false | CCC1CCC(C2CC2CC)C1C | c1cc(C2CC2)cs1 | 199.275 | 52.7415 | 1.5376 | 4 | 2 | 26 | 41.49 |
COC(=O)C1CC2=C(C1)C(Cl)=CN2 | COC(=O)C1Cc2[nH]cc(Cl)c2C1 | false | CCC(C)C1CC2CCC(C)C2C1 | c1cc2c([nH]1)CCC2 | 199.637 | 48.7167 | 1.5559 | 2 | 1 | 23 | 42.09 |
CON1C23CNCC2C3NS1(=O)=O | CON1C23CNCC2C3NS1(=O)=O | true | CCC1C(C)(C)CC2C3CCCC321 | O=S1(=O)NC2C3CNCC32N1 | 205.239 | 43.7822 | -1.9618 | 4 | 2 | 24 | 70.67 |
CC1=NN(N)C2=C(Cl)C=C(O)C=C12 | Cc1nn(N)c2c(Cl)cc(O)cc12 | false | CC1CC(C)C2C(C)CC(C)C2C1 | c1ccc2[nH]ncc2c1 | 197.625 | 51.2952 | 1.41752 | 4 | 2 | 21 | 64.07 |
NC(=S)N1C(=C)C(O)C=CS1(=O)=O | C=C1C(O)C=CS(=O)(=O)N1C(N)=S | false | CC(C)C1C(C)C(C)CCC1(C)C | C=C1CC=CS(=O)(=O)N1 | 220.275 | 51.831 | -0.7363 | 4 | 2 | 21 | 83.63 |
COCC1(C=O)C(C)(C)CS1(=O)=O | COCC1(C=O)C(C)(C)CS1(=O)=O | true | CCCC1(CC)C(C)(C)CC1(C)C | O=S1(=O)CCC1 | 206.263 | 48.2388 | 0.0251 | 4 | 0 | 27 | 60.44 |
ON=CC#CS(=O)(=O)C#CCC#N | N#CCC#CS(=O)(=O)C#CC=NO | false | CCCCCC(C)(C)CCCCC | 196.187 | 44.9803 | -0.30332 | 5 | 1 | 17 | 90.52 | |
CCN(C)N1C=C(Cl)C(COC)=C1 | CCN(C)n1cc(Cl)c(COC)c1 | false | CCCC1CC(C(C)CC)CC1C | c1cc[nH]c1 | 202.685 | 54.837 | 1.8756 | 3 | 0 | 28 | 17.4 |
CC1CC(N1C)C(=C)C1=NN=CS1 | C=C(c1nncs1)C1CC(C)N1C | false | CC1CC(C(C)C2CCCC2)C1C | C=C(c1nncs1)C1CCN1 | 195.291 | 54.573 | 1.6439 | 4 | 0 | 26 | 29.02 |
CC(C)C1C(OC(=C)S1(=O)=O)C#C | C#CC1OC(=C)S(=O)(=O)C1C(C)C | false | CCC1CC(C)C(C)(C)C1C(C)C | C=C1OCCS1(=O)=O | 200.259 | 50.3918 | 0.929 | 3 | 0 | 25 | 43.37 |
NC1CCN(C=O)C=C1S(O)(=O)=O | NC1CCN(C=O)C=C1S(=O)(=O)O | false | CCC1CCC(C)C(C(C)(C)C)C1 | C1=CNCCC1 | 206.223 | 44.994 | -1.095 | 4 | 2 | 23 | 100.7 |
OC1=C2OC3CCC=C3OC2=NS1 | Oc1snc2c1OC1CCC=C1O2 | false | CC1CCC2CC3CCCC3CC12 | C1=C2Oc3nscc3OC2CC1 | 197.215 | 46.1398 | 1.6662 | 5 | 1 | 20 | 51.58 |
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